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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228779

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1228779
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Mn', 'Fe', 'F']
  • Chemical System: Ba-Ca-F-Fe-Mn
  • Density: 4.2192437504563625
  • Atomic Density: 0.0683380980911567
  • Unit Cell Volume: 1170.6500800371618
  • Molar Volume: 8.812274453361319
  • Full Formula: Ba8 Ca5 Mn3 Fe8 F56
  • Reduced Formula: Ba8Ca5Mn3Fe8F56
  • Formula Anonymous: A3B5C8D8E56
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -504.49970991
  • Final energy per atom: -6.306246373875
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.